From mboxrd@z Thu Jan 1 00:00:00 1970 Return-Path: Received: from lists.gentoo.org (pigeon.gentoo.org [208.92.234.80]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (No client certificate requested) by finch.gentoo.org (Postfix) with ESMTPS id 6C85E138359 for ; Mon, 28 Sep 2020 10:23:57 +0000 (UTC) Received: from pigeon.gentoo.org (localhost [127.0.0.1]) by pigeon.gentoo.org (Postfix) with SMTP id 31D3FE084A; Mon, 28 Sep 2020 10:23:56 +0000 (UTC) Received: from smtp.gentoo.org (smtp.gentoo.org [140.211.166.183]) (using TLSv1.2 with cipher ECDHE-RSA-AES128-GCM-SHA256 (128/128 bits)) (No client certificate requested) by pigeon.gentoo.org (Postfix) with ESMTPS id 03FFFE0831 for ; Mon, 28 Sep 2020 10:23:55 +0000 (UTC) Received: from oystercatcher.gentoo.org (unknown [IPv6:2a01:4f8:202:4333:225:90ff:fed9:fc84]) (using TLSv1.2 with cipher ECDHE-RSA-AES128-GCM-SHA256 (128/128 bits)) (No client certificate requested) by smtp.gentoo.org (Postfix) with ESMTPS id 5B7E2335D82 for ; Mon, 28 Sep 2020 10:23:54 +0000 (UTC) Received: from localhost.localdomain (localhost [IPv6:::1]) by oystercatcher.gentoo.org (Postfix) with ESMTP id DFD62373 for ; Mon, 28 Sep 2020 10:23:52 +0000 (UTC) From: "Horea Christian" To: gentoo-commits@lists.gentoo.org Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=UTF-8 Reply-To: gentoo-dev@lists.gentoo.org, "Horea Christian" Message-ID: <1601288115.991bf1b7d40388ea2d452add310e9f0e6f30e8e3.chymera@gentoo> Subject: [gentoo-commits] proj/sci:master commit in: sci-physics/bigdft/, sci-physics/bigdft/files/ X-VCS-Repository: proj/sci X-VCS-Files: sci-physics/bigdft/bigdft-1.7.1.ebuild sci-physics/bigdft/bigdft-1.7.6.ebuild sci-physics/bigdft/files/bigdft-1.7.1-longline.patch sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch sci-physics/bigdft/metadata.xml X-VCS-Directories: sci-physics/bigdft/files/ sci-physics/bigdft/ X-VCS-Committer: chymera X-VCS-Committer-Name: Horea Christian X-VCS-Revision: 991bf1b7d40388ea2d452add310e9f0e6f30e8e3 X-VCS-Branch: master Date: Mon, 28 Sep 2020 10:23:52 +0000 (UTC) Precedence: bulk List-Post: List-Help: List-Unsubscribe: List-Subscribe: List-Id: Gentoo Linux mail X-BeenThere: gentoo-commits@lists.gentoo.org X-Auto-Response-Suppress: DR, RN, NRN, OOF, AutoReply X-Archives-Salt: 3e4be830-e31d-46aa-9e18-641a4185764a X-Archives-Hash: bab27a060d9c89f2b792cd1f5e2c0d8a commit: 991bf1b7d40388ea2d452add310e9f0e6f30e8e3 Author: Horea Christian chymera eu> AuthorDate: Mon Sep 28 10:15:15 2020 +0000 Commit: Horea Christian gmail com> CommitDate: Mon Sep 28 10:15:15 2020 +0000 URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=991bf1b7 sci-physics/bigdft: removed discontinued package Package-Manager: Portage-3.0.8, Repoman-3.0.1 Signed-off-by: Horea Christian chymera.eu> sci-physics/bigdft/bigdft-1.7.1.ebuild | 171 --------------------- sci-physics/bigdft/bigdft-1.7.6.ebuild | 171 --------------------- .../bigdft/files/bigdft-1.7.1-longline.patch | 14 -- .../bigdft/files/bigdft-1.7.1-pkgconfig.patch | 10 -- .../bigdft/files/bigdft-1.7.5-dynamic_memory.patch | 106 ------------- sci-physics/bigdft/metadata.xml | 28 ---- 6 files changed, 500 deletions(-) diff --git a/sci-physics/bigdft/bigdft-1.7.1.ebuild b/sci-physics/bigdft/bigdft-1.7.1.ebuild deleted file mode 100644 index b82c3c03b..000000000 --- a/sci-physics/bigdft/bigdft-1.7.1.ebuild +++ /dev/null @@ -1,171 +0,0 @@ -# Copyright 1999-2015 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 - -EAPI=5 - -PYTHON_COMPAT=( python2_7 ) - -inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs - -DESCRIPTION="A DFT electronic structure code using a wavelet basis set" -HOMEPAGE="http://bigdft.org/" -SRC_URI="http://launchpad.net/${PN}/${PV%.*}/${PV}/+download/${P}.tar.bz2" - -LICENSE="GPL-3" -SLOT="0" -KEYWORDS="~amd64 ~x86 ~amd64-linux" -IUSE="cuda doc etsf_io glib mpi netcdf openmp opencl scalapack test" - -RDEPEND=" - ( >=sci-libs/libxc-1.2.0-r1[fortran] - =dev-libs/glib-2.22 ) - etsf_io? ( >=sci-libs/etsf_io-1.0.4[pic] ) - netcdf? ( || ( - sci-libs/netcdf[fortran] - sci-libs/netcdf-fortran - ) - ) - scalapack? ( virtual/scalapack )" -DEPEND="${RDEPEND} - virtual/pkgconfig - >=sys-devel/autoconf-2.59 - doc? ( virtual/latex-base ) - ${PYTHON_DEPS} - dev-python/pyyaml[libyaml] - dev-util/gdbus-codegen - app-arch/tar - app-arch/gzip" - -DOCS=( README INSTALL ChangeLog AUTHORS NEWS ) - -FORTRAN_STANDARD=90 - -pkg_setup() { - # fortran-2.eclass does not handle mpi wrappers - if use mpi; then - export FC="mpif90" - export F77="mpif77" - export CC="mpicc" - export CXX="mpic++" - else - tc-export FC F77 CC CXX - fi - - use openmp && FORTRAN_NEED_OPENMP=1 - - fortran-2_pkg_setup - - if use openmp; then - # based on _fortran-has-openmp() of fortran-2.eclass - local openmp="" - local fcode=ebuild-openmp-flags.f - local _fc=$(tc-getFC) - - pushd "${T}" - cat <<- EOF > "${fcode}" - 1 call omp_get_num_threads - 2 end - EOF - - for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do - "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break - done - - rm -f "${fcode}.*" - popd - - append-flags "${openmp}" - fi - - python-any-r1_pkg_setup -} - -src_prepare() { - epatch \ - "${FILESDIR}"/"${P}"-pkgconfig.patch \ - "${FILESDIR}"/"${P}"-longline.patch - - eautoreconf -} - -src_configure() { - local modules="${EPREFIX}/usr/include" - local netcdff_libs="-lnetcdff" - filter-flags '-m*' '-O*' "-pipe" - local nvcflags="${CFLAGS}" - _filter-var nvcflags '-m*' '-O*' "-pipe" "-W*" - use cuda && filter-ldflags '-m*' '-O*' "-pipe" "-W*" - local mylapack="lapack" - use scalapack && mylapack="scalapack" - local myeconfargs=( - $(use_enable mpi) - --enable-optimised-convolution - --enable-pseudo - --enable-libbigdft - --enable-binaries - --disable-bindings - --disable-minima-hopping - --disable-internal-libyaml - --enable-internal-libabinit - --with-moduledir="${modules}" - --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l "${mylapack}")" - --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L "${mylapack}")" - --with-libxc="yes" - --disable-internal-libxc - $(use_enable cuda cuda-gpu) - $(use_with cuda cuda-path /opt/cuda) - $(use_with cuda nvcc-flags "${nvcflags}") - $(use_enable opencl) - $(use_with etsf_io etsf-io) - "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")" - $(use_with glib gobject) - $(use_with scalapack) - $(use_with scalapack scalapack-path "${EPREFIX}/usr/$(get_libdir)") - $(use_with scalapack blacs) - $(use_with scalapack blacs-path "${EPREFIX}/usr/$(get_libdir)") - PKG_CONFIG="$(tc-getPKG_CONFIG)" - FCFLAGS="${FCFLAGS} -I${modules}" - LD="$(tc-getLD)" - CPP="$(tc-getCPP)" - ) - autotools-utils_src_configure -} - -src_compile() { - #autotools-utils_src_compile() expanded - _check_build_dir - pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null - emake -j1 - sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc - popd > /dev/null - - #autotools-utils_src_compile - if use doc; then - VARTEXFONTS="${T}/fonts" - autotools-utils_src_compile doc - fi -} - -src_test() { - if use test; then - #autotools-utils_src_test() expanded - _check_build_dir - pushd "${BUILD_DIR}" > /dev/null || die - # Run default src_test as defined in ebuild.sh - cd tests - emake -j1 check - popd > /dev/null - fi -} - -src_install() { - autotools-utils_src_install -} diff --git a/sci-physics/bigdft/bigdft-1.7.6.ebuild b/sci-physics/bigdft/bigdft-1.7.6.ebuild deleted file mode 100644 index fcb9c7fa2..000000000 --- a/sci-physics/bigdft/bigdft-1.7.6.ebuild +++ /dev/null @@ -1,171 +0,0 @@ -# Copyright 1999-2015 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 - -EAPI=5 - -PYTHON_COMPAT=( python2_7 ) - -inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs - -DESCRIPTION="A DFT electronic structure code using a wavelet basis set" -HOMEPAGE="http://bigdft.org/" -SRC_URI="http://launchpad.net/${PN}/${PV%.*}/${PV}/+download/${P}.tar.xz" - -LICENSE="GPL-3" -SLOT="0" -KEYWORDS="~amd64 ~x86 ~amd64-linux" -IUSE="cuda doc etsf_io glib mpi netcdf openmp opencl scalapack test" - -RDEPEND=" - ( >=sci-libs/libxc-2.0[fortran] - =dev-libs/glib-2.22 ) - etsf_io? ( >=sci-libs/etsf_io-1.0.4[pic] ) - netcdf? ( || ( - sci-libs/netcdf[fortran] - sci-libs/netcdf-fortran - ) - ) - scalapack? ( virtual/scalapack )" -DEPEND="${RDEPEND} - virtual/pkgconfig - >=sys-devel/autoconf-2.59 - doc? ( virtual/latex-base ) - ${PYTHON_DEPS} - dev-python/pyyaml[libyaml] - dev-util/gdbus-codegen - app-arch/tar - app-arch/gzip" - -DOCS=( README INSTALL ChangeLog AUTHORS NEWS ) - -FORTRAN_STANDARD=90 - -pkg_setup() { - # fortran-2.eclass does not handle mpi wrappers - if use mpi; then - export FC="mpif90" - export F77="mpif77" - export CC="mpicc" - export CXX="mpic++" - else - tc-export FC F77 CC CXX - fi - - use openmp && FORTRAN_NEED_OPENMP=1 - - fortran-2_pkg_setup - - if use openmp; then - # based on _fortran-has-openmp() of fortran-2.eclass - local openmp="" - local fcode=ebuild-openmp-flags.f - local _fc=$(tc-getFC) - - pushd "${T}" - cat <<- EOF > "${fcode}" - 1 call omp_get_num_threads - 2 end - EOF - - for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do - "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break - done - - rm -f "${fcode}.*" - popd - - append-flags "${openmp}" - fi - - python-any-r1_pkg_setup -} - -src_prepare() { - epatch \ - "${FILESDIR}"/"${PN}"-1.7.1-pkgconfig.patch \ - "${FILESDIR}"/"${PN}"-1.7.5-dynamic_memory.patch - - eautoreconf -} - -src_configure() { - local modules="${EPREFIX}/usr/include" - local netcdff_libs="-lnetcdff" - filter-flags '-m*' '-O*' "-pipe" - local nvcflags="${CFLAGS}" - _filter-var nvcflags '-m*' '-O*' "-pipe" "-W*" - use cuda && filter-ldflags '-m*' '-O*' "-pipe" "-W*" - local mylapack="lapack" - use scalapack && mylapack="scalapack" - local myeconfargs=( - $(use_enable mpi) - --enable-optimised-convolution - --enable-pseudo - --enable-libbigdft - --enable-binaries - --disable-bindings - --disable-minima-hopping - --disable-internal-libyaml - --enable-internal-libabinit - --with-moduledir="${modules}" - --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l "${mylapack}")" - --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L "${mylapack}")" - --with-libxc="yes" - --disable-internal-libxc - $(use_enable cuda cuda-gpu) - $(use_with cuda cuda-path /opt/cuda) - $(use_with cuda nvcc-flags "${nvcflags}") - $(use_enable opencl) - $(use_with etsf_io etsf-io) - "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")" - $(use_with glib gobject) - $(use_with scalapack) - $(use_with scalapack scalapack-path "${EPREFIX}/usr/$(get_libdir)") - $(use_with scalapack blacs) - $(use_with scalapack blacs-path "${EPREFIX}/usr/$(get_libdir)") - PKG_CONFIG="$(tc-getPKG_CONFIG)" - FCFLAGS="${FCFLAGS} -I${modules}" - LD="$(tc-getLD)" - CPP="$(tc-getCPP)" - ) - autotools-utils_src_configure -} - -src_compile() { - #autotools-utils_src_compile() expanded - _check_build_dir - pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null - emake -j1 - sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc - popd > /dev/null - - #autotools-utils_src_compile - if use doc; then - VARTEXFONTS="${T}/fonts" - autotools-utils_src_compile doc - fi -} - -src_test() { - if use test; then - #autotools-utils_src_test() expanded - _check_build_dir - pushd "${BUILD_DIR}" > /dev/null || die - # Run default src_test as defined in ebuild.sh - cd tests - emake -j1 check - popd > /dev/null - fi -} - -src_install() { - autotools-utils_src_install -} diff --git a/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch b/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch deleted file mode 100644 index 29dadb545..000000000 --- a/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch +++ /dev/null @@ -1,14 +0,0 @@ -diff -Naurp bigdft-1.7.1.orig/libABINIT/src/16_hideleave/m_errors.F90 bigdft-1.7.1/libABINIT/src/16_hideleave/m_errors.F90 ---- bigdft-1.7.1.orig/libABINIT/src/16_hideleave/m_errors.F90 2013-12-11 09:31:00.000000000 +0000 -+++ bigdft-1.7.1/libABINIT/src/16_hideleave/m_errors.F90 2015-04-21 08:35:18.781370070 +0000 -@@ -777,7 +777,9 @@ subroutine sentinel(level,mode_paral,fun - else if (level==2) then - msg = ' '//TRIM(my_funcname)//' : exit '//ch10 - else -- call die('Wrong level',__FILE__,__LINE__) -+ call die('Wrong level',& -+& __FILE__,& -+& __LINE__) - end if - - call wrtout(std_out,msg,my_mode) diff --git a/sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch b/sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch deleted file mode 100644 index d1832d280..000000000 --- a/sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch +++ /dev/null @@ -1,10 +0,0 @@ -diff -Naurp bigdft-1.7.1.orig/bigdft.pc.in bigdft-1.7.1/bigdft.pc.in ---- bigdft-1.7.1.orig/bigdft.pc.in 2013-12-11 09:31:00.000000000 +0000 -+++ bigdft-1.7.1/bigdft.pc.in 2014-01-27 10:17:14.314387505 +0000 -@@ -7,5 +7,5 @@ Name: libbigdft - Description: Library for DFT calculation over wavelets. - Requires: - Version: @VERSION@ --Libs: -L${libdir} @LIBS_DEPENDENCIES@ @FCLIBS@ -+Libs: -L${libdir} -lbigdft-1 @LIBS_SHORT_DEPS@ @FCLIBS@ - Cflags: -I${includedir} diff --git a/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch b/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch deleted file mode 100644 index 7271223ea..000000000 --- a/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch +++ /dev/null @@ -1,106 +0,0 @@ -diff -Naurp bigdft-1.7.5_orig/src/wavelib/i-o-etsf.f90 bigdft-1.7.5/src/wavelib/i-o-etsf.f90 ---- bigdft-1.7.5_orig/src/wavelib/i-o-etsf.f90 2014-07-09 12:56:18.000000000 +0000 -+++ bigdft-1.7.5/src/wavelib/i-o-etsf.f90 2014-09-04 07:05:36.256646737 +0000 -@@ -178,6 +178,7 @@ module internal_etsf - subroutine etsf_gcoordToLocreg(n1, n2, n3, nvctr_c, nvctr, gcoord, lr) - use module_defs - use module_types -+ use dynamic_memory - - implicit none - -@@ -401,6 +402,7 @@ subroutine read_waves_from_list_etsf(ipr - & wfd,psi,norb,nspinor,iorbparr,isorb,eval) - use module_base - use module_types -+ use dynamic_memory - use etsf_io_low_level - use etsf_io - use internal_etsf -@@ -744,11 +746,18 @@ subroutine read_waves_etsf(iproc,filenam - character(len = *), intent(in) :: filename - ! Local variables - integer :: i -+ real(wp), dimension(:), allocatable :: eval -+ -+ eval = f_malloc(size(orbs%eval),id='eval') -+ eval = orbs%eval - - i = 0 - call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, & - & wfd,psi,orbs%norbp,orbs%nspinor,(/ (i, i=1, orbs%norbp*orbs%nspinor) /), & -- & orbs%isorb,orbs%eval(orbs%isorb + 1)) -+ & orbs%isorb,eval(orbs%isorb + 1)) -+ -+ orbs%eval = eval -+ call f_free(eval) - END SUBROUTINE read_waves_etsf - - subroutine read_one_wave_etsf(iproc,filename,iorbp,isorb,nspinor,n1,n2,n3,& -@@ -765,14 +774,16 @@ subroutine read_one_wave_etsf(iproc,file - real(gp), dimension(3,at%astruct%nat), intent(out) :: rxyz_old - real(wp), dimension(wfd%nvctr_c+7*wfd%nvctr_f,nspinor), intent(out) :: psi - character(len = *), intent(in) :: filename -+ real(wp), dimension(1) :: eval1 - - if (nspinor == 1) then - call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, & -- & wfd,psi,1,nspinor,(/ iorbp /),isorb,eval) -+ & wfd,psi,1,nspinor,(/ iorbp /),isorb,eval1) - else - call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, & -- & wfd,psi,1,nspinor,(/ 2 * iorbp - 1, 2 * iorbp /),isorb,eval) -+ & wfd,psi,1,nspinor,(/ 2 * iorbp - 1, 2 * iorbp /),isorb,eval1) - end if -+ eval = eval1(1) - END SUBROUTINE read_one_wave_etsf - - subroutine write_psi_compress_etsf(ncid, iorbp, orbs, nvctr, wfd, psi) -@@ -1062,7 +1073,7 @@ subroutine write_waves_etsf(iproc,filena - end do - znucl = f_malloc(at%astruct%ntypes,id='znucl') - znucl = real(at%nzatom) -- spnames = f_malloc(at%astruct%ntypes,id='spnames') -+ spnames = f_malloc_str(etsf_chemlen,at%astruct%ntypes,id='spnames') - do iat = 1, at%astruct%ntypes, 1 - !call nzsymbol(at%nzatom(iat), spnames(iat)) - call atomic_info(at%nzatom(iat),at%nelpsp(iat),symbol=spnames(iat)) -@@ -1080,7 +1091,7 @@ subroutine write_waves_etsf(iproc,filena - if (.not. lstat) call etsf_error(error) - call f_free(xred) - call f_free(znucl) -- call f_free(spnames) -+ call f_free_str(etsf_chemlen,spnames) - ! The eigenvalues & occupation. - if (dims%number_of_spins == 1) then - elec%eigenvalues%data1D => orbs%eval -@@ -1138,6 +1149,8 @@ subroutine write_waves_etsf(iproc,filena - END SUBROUTINE etsf_write_global - - subroutine build_grid(n1,n2,n3,nvctr, gcoord, wfd) -+ use dynamic_memory -+ - integer, intent(in) :: n1, n2, n3 - type(wavefunctions_descriptors), intent(in) :: wfd - integer, intent(out) :: nvctr(wfd%nvctr_c) -diff -Naurp bigdft-1.7.5_orig/src/wavelib/plotting-etsf.f90 bigdft-1.7.5/src/wavelib/plotting-etsf.f90 ---- bigdft-1.7.5_orig/src/wavelib/plotting-etsf.f90 2014-06-05 14:07:35.000000000 +0000 -+++ bigdft-1.7.5/src/wavelib/plotting-etsf.f90 2014-09-04 07:04:42.335813661 +0000 -@@ -141,7 +141,7 @@ subroutine write_etsf_density(filename,m - end do - znucl = f_malloc(at%astruct%ntypes,id='znucl') - znucl = real(at%nzatom) -- spnames = f_malloc(at%astruct%ntypes,id='spnames') -+ spnames = f_malloc_str(etsf_chemlen,at%astruct%ntypes,id='spnames') - do iat = 1, at%astruct%ntypes, 1 - !call nzsymbol(at%nzatom(iat), spnames(iat)) - call atomic_info(at%nzatom(iat),at%nelpsp(iat),symbol=spnames(iat)) -@@ -159,7 +159,7 @@ subroutine write_etsf_density(filename,m - end if - call f_free(xred) - call f_free(znucl) -- call f_free(spnames) -+ call f_free_str(etsf_chemlen,spnames) - - ! We switch to write mode. - call etsf_io_low_set_write_mode(ncid, lstat, error_data = error) diff --git a/sci-physics/bigdft/metadata.xml b/sci-physics/bigdft/metadata.xml deleted file mode 100644 index 56b5a0e32..000000000 --- a/sci-physics/bigdft/metadata.xml +++ /dev/null @@ -1,28 +0,0 @@ - - - - - sci-physics@gentoo.org - Gentoo Physics Project - - -BigDFT is a DFT massively parallel electronic structure code (GPL license) using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation). GTH or HGH pseudopotentials are used to remove the core electrons. Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions. - - - Enable support for nVidia CUDA GPU acceleration - -Enable support for reading and writing the European Theoretical -Spectroscopy facility (ETSF) file format. - - -Compile with GLib Object System support - - Enable support for OpenCL GPU acceleration - -Use ScaLAPACK, a subset of LAPACK routines redesigned for heterogenous computing - - - - bigdft - -